[13-Acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
| Internal ID | f69cda7c-be0b-41ac-8bde-9531b0cce3ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)39-24/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3 |
| InChI Key | PDKGFQJSCXMICA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H40O9 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [13-Acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3e9fc620-857c-11ee-a8e1-3129d3d91fd1.jpg "2D Structure of [13-Acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 |
125.9 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.52% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.54% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.33% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.52% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.73% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.52% | 81.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.37% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.10% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Swietenia mahagoni |
| PubChem | 4404374 |
| LOTUS | LTS0112403 |
| wikiData | Q105206568 |